N,N-diethylethanamine;2'-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonate

C38H44N3O7S3+ — CID 159329326

About N,N-diethylethanamine;2'-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonate

N,N-diethylethanamine;2'-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonate (PubChem CID 159329326) has the molecular formula C38H44N3O7S3+ and a molecular weight of 750.98 g/mol. Its IUPAC name is N,N-diethylethanamine;2'-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonate.

Molecular Properties

• Compound Name: N,N-diethylethanamine;2'-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonate
• PubChem CID: 159329326
• Molecular Formula: C38H44N3O7S3+
• Molecular Weight: 750.98 g/mol
• Exact Mass: 750.23
• IUPAC Name: N,N-diethylethanamine;2'-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonate
• SMILES: CCN(CC)CC.O=S(=O)(O)CCCC[n+]1c(C=C2Sc3ccc4ccccc4c3[N+]23CCC3S(=O)(=O)[O-])oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C32H28N2O7S3.C6H15N/c35-43(36,37)19-7-6-17-33-26-20-24(22-8-2-1-3-9-22)12-14-27(26)41-29(33)21-30-34(18-16-31(34)44(38,39)40)32-25-11-5-4-10-23(25)13-15-28(32)42-30;1-4-7(5-2)6-3/h1-5,8-15,20-21,31H,6-7,16-19H2;4-6H2,1-3H3/p+1
• InChIKey: BXQAKIUTGIKVPZ-UHFFFAOYSA-O
• XLogP: 7.24
• TPSA: 131.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.98
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;2'-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonate?

The IUPAC name of N,N-diethylethanamine;2'-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonate (CID 159329326) is N,N-diethylethanamine;2'-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonate.

What is the SMILES notation for N,N-diethylethanamine;2'-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonate?

The canonical SMILES for N,N-diethylethanamine;2'-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonate is CCN(CC)CC.O=S(=O)(O)CCCC[n+]1c(C=C2Sc3ccc4ccccc4c3[N+]23CCC3S(=O)(=O)[O-])oc2ccc(-c3ccccc3)cc21.

What is the InChIKey of N,N-diethylethanamine;2'-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonate?

The InChIKey is BXQAKIUTGIKVPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H28N2O7S3.C6H15N/c35-43(36,37)19-7-6-17-33-26-20-24(22-8-2-1-3-9-22)12-14-27(26)41-29(33)21-30-34(18-16-31(34)44(38,39)40)32-25-11-5-4-10-23(25)13-15-28(32)42-30;1-4-7(5-2)6-3/h1-5,8-15,20-21,31H,6-7,16-19H2;4-6H2,1-3H3/p+1.

What are the key properties of N,N-diethylethanamine;2'-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonate?

N,N-diethylethanamine;2'-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonate has a molecular weight of 750.98 g/mol, XLogP of 7.24, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethylethanamine;2'-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonate is sourced from PubChem (CID 159329326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).